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Molecule
Diflucortolone
CAS: 2607-06-9 · C22H28F2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2607-06-9
- Molecular Formula
- C22H28F2O4
- Molecular Mass
- 394.46 g/mol
Identifiers
CAS Registry Number
2607-06-9
SMILES
C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO
InChI Key
OGPWIDANBSLJPC-RFPWEZLHSA-N
InChI
InChI=1S/C22H28F2O4/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-21(15,3)22(14,24)18(28)9-20(13,2)19(11)17(27)10-25/h4-5,7,11,13-14,16,18-19,25,28H,6,8-10H2,1-3H3/t11-,13+,14+,16+,18+,19-,20+,21+,22+/m1/s1
Names and Synonyms
- Diflucortolone Synonym
- Pregna-1,4-diene-3,20-dione, 6,9-difluoro-11,21-dihydroxy-16-methyl-, (6α,11β,16α)- Synonym
- Pregna-1,4-diene-3,20-dione, 6α,9-difluoro-11β,21-dihydroxy-16α-methyl- Synonym
- (6α,11β,16α)-6,9-Difluoro-11,21-dihydroxy-16-methylpregna-1,4-diene-3,20-dione Synonym
- 6α,9-Difluoro-11β,21-dihydroxy-16α-methylpregna-1,4-diene-3,20-dione Synonym
- Diflucortolone Synonym
- Difluocortolone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 394.46 g/mol | CAS Common Chemistry |
| 394.4580000000002 g/mol | RDKit | |
| 394.458 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CC2(C(=C1)C(F)CC3C4CC(C)C(C(=O)CO)C4(C)CC(O)C32F)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H28F2O4/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-21(15,3)22(14,24)18(28)9-20(13,2)19(11)17(27)10-25/h4-5,7,11,13-14,16,18-19,25,28H,6,8-10H2,1-3H3/t11-,13+,14+,16+,18+,19-,20+,21+,22+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OGPWIDANBSLJPC-RFPWEZLHSA-N | CAS Common Chemistry |
| Melting Point | 242 °C | CAS Common Chemistry |
| Name | Diflucortolone | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 2.728800000000001 | RDKit |
| 2.7288 | RDKit | |
| Molar Refractivity | 98.76360000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7273 | RDKit |
| 0.73 | chempirical lib | |
| Exact Mass | 394.19556581599994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 394.46 g/mol. Edit any field — others recompute live.
